Feedback Wanted - Template / Coordination Tool

Many people have asked about a “click to add fragment” tool. I asked for some feedback about fragment images before.

Here’s where I’d like some feedback on the UI / experience.

You want to create a metal complex … maybe a hexa-aqua copper complex or a ferrocene.

So you switch to the template tool and you can pick the element and the coordination geometry:

Screen Shot 2022-05-22 at 4.52.27 PM

Then you’d pick ligands (and the preview would update) and then click on the hydrogen atoms to replace the H with water or other ligands.

Sounds great.

How should the code “know” that you’ve switched from “insert metal with geometry” to “click on H atom to insert ligand?”

Choice 1: “Metal Center” in ligand menu

For example, the “Ligand” menu should include a default top item of “Metal Center Only” or some text like that. In that case, you could:

  • click on empty space to insert your octahedral iron (or whatever you selected)
  • click on a H atom to attach an octahedral iron in place of the H atom (e.g., for building metal-metal complexes)

Then if you want to insert ligands / fragments, you’d pick something from the “Ligand” menu:

  • Monodentate (water, CO, SH, PH3, pyridine, etc.)
  • Bidentate (bipyridine, etc.)
  • Tridentate (etc.)

In this case, the code would have to wait until you’ve clicked 2 or 3 atoms to insert bidentate or tridentate ligands.

Choice 2: Click on 1 or more H atoms to activate the ligand menu

This possibility makes it easier to insert bidentate ligands … those choices would become enabled once you click on some H atoms.

On the other hand, it’s much less “discoverable”…

Thoughts? Suggestions? Ideas?

Code for the tool, will go up in this pull request: